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dc.contributor.authorAhmad, Shahbaz
dc.contributor.authorBuehl, Michael
dc.identifier.citationAhmad , S & Buehl , M 2021 , ' Computational modelling of Pd-catalysed alkoxycarbonylation of alkenes and alkynes ' , Physical Chemistry Chemical Physics , vol. 23 , no. 30 , pp. 15869-15880 .
dc.identifier.otherPURE: 275152730
dc.identifier.otherPURE UUID: 203ab49c-fac2-445f-8a5d-08d45ce97c4a
dc.identifier.otherWOS: 000677727400001
dc.identifier.otherScopus: 85112406639
dc.descriptionThe work was supported by the School of Chemistry and EaStCHEM.en
dc.description.abstractThis perspective highlights the computational modelling of alkene and alkyne alkoxycarbonylation at palladium catalysts. We cover studies on Pd-catalysed alkoxycarbonylation of alkenes with bidentate diphosphine ligands, which reveal a hydride pathway is operating with an intermolecular alcoholysis step, where explicit solvation is mandatory to estimate the overall barriers correctly and model alcoholysis/copolymerisation selectivities. Subsequently, we discuss Pd-catalysed alkyne alkoxycarbonylation with P,N-chelating ligands, where an in situ base mechanism is operating involving ketene-type intermediates. We also discuss catalyst poisoning due to allene and designing a potential new catalyst tolerant towards allene poisoning.
dc.relation.ispartofPhysical Chemistry Chemical Physicsen
dc.rightsCopyright © 2021 The Author(s). Open Access. This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.en
dc.subjectQD Chemistryen
dc.titleComputational modelling of Pd-catalysed alkoxycarbonylation of alkenes and alkynesen
dc.typeJournal itemen
dc.description.versionPublisher PDFen
dc.contributor.institutionUniversity of St Andrews.School of Chemistryen
dc.contributor.institutionUniversity of St Andrews.EaSTCHEMen
dc.description.statusPeer revieweden

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